Polymerization of Nitrogen in Nitrogen-Fluorine Compounds under Pressure
文献类型：期刊论文
| 作者 | Zhang, Jie; Niu, Caoping; Zhang, Hanxing; Zhao, Jing; Wang, Xianlong ; Zeng, Zhi
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY LETTERS
 |
| 出版日期 | 2021-06-24 |
| 卷号 | 12 |
| ISSN号 | 1948-7185 |
| DOI | 10.1021/acs.jpclett.1c01181 |
| 通讯作者 | Wang, Xianlong(xlwang@theory.issp.ac.cn) ; Zeng, Zhi(zzeng@theory.issp.ac.cn) |
| 英文摘要 | A wide range of polynitrogen species have attracted much attention because of their potential applications as high-energy-density materials. Until now, predicted polynitrogen was found to be negatively charged, with charge transfer from introduced atoms to nitrogen in nitrogen-bearing compounds. Using an evolutionary algorithm combined with first-principles calculations, stoichiometries and structures in nitrogen-fluorine compounds at pressures ranging from 0 to 200 GPa are investigated. In addition to two fluorine-rich compounds NF3 and NF5, two other compounds, NF and N6F, emerge with increasing pressure. N6F, as a nitrogen-rich compound, will become stable at pressures greater than 180 GPa with a positively charged nitrogen network. Above 120 GPa, the NF compound with polymeric zigzag nitrogen chains is discovered, and it is quenchable to the ambient conditions, acquiring the highest energy density of 5.38 kJ/g among reported binary covalent nitrogen compounds. These newly predicted N-F compounds are useful in understanding the chemistry of polynitrogen. |
| WOS关键词 | PENTAZOLATE |
| 资助项目 | National Natural Science Foundation of China[11534012] ; National Natural Science Foundation of China[51727806] ; Science Challenge Project[TZ2016001] ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000668352300013 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Science Challenge Project ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/123409]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Wang, Xianlong; Zeng, Zhi |
| 作者单位 | Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Jie,Niu, Caoping,Zhang, Hanxing,et al. Polymerization of Nitrogen in Nitrogen-Fluorine Compounds under Pressure[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12. |
| APA | Zhang, Jie,Niu, Caoping,Zhang, Hanxing,Zhao, Jing,Wang, Xianlong,&Zeng, Zhi.(2021).Polymerization of Nitrogen in Nitrogen-Fluorine Compounds under Pressure.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12. |
| MLA | Zhang, Jie,et al."Polymerization of Nitrogen in Nitrogen-Fluorine Compounds under Pressure".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12(2021). |
入库方式： OAI收割
来源：合肥物质科学研究院
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